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(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aS,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

PubChem CID: 21589495

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Topological Polar Surface Area 394.0
Hydrogen Bond Donor Count 15.0
Heavy Atom Count 78.0
Isotope Atom Count 0.0
Molecular Complexity 2170.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 30.0
Iupac Name (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aS,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Prediction Hob 0.0
Xlogp 0.4
Molecular Formula C54H88O24
Prediction Swissadme 0.0
Inchi Key PRSXWKVOKJXPOL-XRFGJWLMSA-N
Fcsp3 0.9444444444444444
Logs -2.817
Rotatable Bond Count 12.0
Logd 1.139
Compound Name (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aS,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 1120.57
Formal Charge 0.0
Monoisotopic Mass 1120.57
Hydrogen Bond Acceptor Count 24.0
Molecular Weight 1121.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 30.0
Total Bond Stereocenter Count 0.0
Esol -6.2203988
Inchi InChI=1S/C54H88O24/c1-21-29(58)32(61)35(64)45(71-21)77-40-34(63)31(60)25(19-56)73-47(40)75-38-37(66)39(44(69)70)76-48(41(38)78-46-36(65)33(62)30(59)24(18-55)72-46)74-28-12-13-51(6)26(50(28,4)5)11-14-52(7)27(51)10-9-22-23-17-49(2,3)15-16-54(23,20-57)43(68)42(67)53(22,52)8/h9,21,23-43,45-48,55-68H,10-20H2,1-8H3,(H,69,70)/t21-,23-,24+,25+,26-,27+,28-,29-,30+,31-,32+,33-,34-,35+,36+,37-,38-,39-,40+,41+,42-,43+,45-,46-,47-,48+,51-,52+,53-,54+/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@]6([C@H](C5(C)C)CC[C@@]7([C@@H]6CC=C8[C@]7([C@H]([C@H]([C@@]9([C@H]8CC(CC9)(C)C)CO)O)O)C)C)C)C(=O)O)O)CO)O)O)O)O)O
Nring 9.0
Defined Bond Stereocenter Count 0.0

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